3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one

C24H30OS — CID 54328491

IUPAC3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one
SMILESCCCCCCCCc1cccc(C(=O)C=Cc2ccc(SC)cc2)c1
InChIInChI=1S/C24H30OS/c1-3-4-5-6-7-8-10-21-11-9-12-22(19-21)24(25)18-15-20-13-16-23(26-2)17-14-20/h9,11-19H,3-8,10H2,1-2H3
InChIKeySWQMTTCAVMJRTF-UHFFFAOYSA-N
MW366.57 g/mol
LogP7.21
Rot. Bonds11

About 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one

3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one (PubChem CID 54328491) has the molecular formula C24H30OS and a molecular weight of 366.57 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one
PubChem CID54328491
Molecular FormulaC24H30OS
Molecular Weight366.57 g/mol
Exact Mass366.20
IUPAC Name3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one
SMILESCCCCCCCCc1cccc(C(=O)C=Cc2ccc(SC)cc2)c1
InChIInChI=1S/C24H30OS/c1-3-4-5-6-7-8-10-21-11-9-12-22(19-21)24(25)18-15-20-13-16-23(26-2)17-14-20/h9,11-19H,3-8,10H2,1-2H3
InChIKeySWQMTTCAVMJRTF-UHFFFAOYSA-N
XLogP7.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hexadecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 54075076
1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 57295577
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
3-octylbenzoate
CID 140615261
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one (CID 54328491) is 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one is CCCCCCCCc1cccc(C(=O)C=Cc2ccc(SC)cc2)c1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one?
The InChIKey is SWQMTTCAVMJRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30OS/c1-3-4-5-6-7-8-10-21-11-9-12-22(19-21)24(25)18-15-20-13-16-23(26-2)17-14-20/h9,11-19H,3-8,10H2,1-2H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one?
3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one has a molecular weight of 366.57 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-1-(3-octylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54328491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).